data_J0T # _chem_comp.id J0T _chem_comp.name "(2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-[(2~{R})-3-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-oxidanyl-propyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H26 F2 N6 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-01-11 _chem_comp.pdbx_modified_date 2019-01-18 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 560.573 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J0T _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6QGF _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal J0T C02 C1 C 0 1 Y N N -13.185 8.563 -0.055 -7.284 1.672 -0.057 C02 J0T 1 J0T C03 C2 C 0 1 Y N N -11.941 8.772 -0.672 -6.764 2.425 -1.107 C03 J0T 2 J0T C05 C3 C 0 1 Y N N -10.773 9.014 1.457 -8.793 3.694 -1.200 C05 J0T 3 J0T C06 C4 C 0 1 Y N N -12.016 8.779 2.039 -9.316 2.948 -0.156 C06 J0T 4 J0T C08 C5 C 0 1 Y N N -14.362 8.315 -0.804 -6.472 0.593 0.559 C08 J0T 5 J0T C12 C6 C 0 1 Y N N -15.701 8.281 -0.427 -5.208 0.215 0.207 C12 J0T 6 J0T C14 C7 C 0 1 N N R -18.372 6.573 -0.844 -3.663 -2.656 0.000 C14 J0T 7 J0T C15 C8 C 0 1 N N S -17.872 7.796 -1.649 -3.605 -1.527 1.034 C15 J0T 8 J0T C16 C9 C 0 1 N N R -18.689 9.055 -1.255 -2.468 -0.569 0.664 C16 J0T 9 J0T C24 C10 C 0 1 N N N -22.766 9.636 -1.175 1.656 -1.296 0.193 C24 J0T 10 J0T C33 C11 C 0 1 Y N N -28.785 9.305 3.000 8.608 0.805 0.277 C33 J0T 11 J0T C35 C12 C 0 1 Y N N -30.782 9.752 4.325 10.622 2.077 -0.035 C35 J0T 12 J0T C37 C13 C 0 1 Y N N -29.498 7.853 4.848 10.321 0.777 1.960 C37 J0T 13 J0T C01 C14 C 0 1 Y N N -13.197 8.526 1.339 -8.566 1.939 0.418 C01 J0T 14 J0T C04 C15 C 0 1 Y N N -10.771 8.997 0.061 -7.521 3.431 -1.673 C04 J0T 15 J0T C13 C16 C 0 1 N N R -19.882 6.440 -1.091 -2.305 -3.361 -0.052 C13 J0T 16 J0T C17 C17 C 0 1 N N S -20.159 8.760 -1.481 -1.155 -1.353 0.587 C17 J0T 17 J0T C20 C18 C 0 1 N N N -20.415 5.295 -0.192 -2.337 -4.452 -1.125 C20 J0T 18 J0T C25 C19 C 0 1 N N R -23.749 9.928 -0.053 2.893 -0.491 -0.209 C25 J0T 19 J0T C27 C20 C 0 1 N N N -25.119 9.377 -0.503 4.134 -1.382 -0.114 C27 J0T 20 J0T C30 C21 C 0 1 Y N N -27.851 9.637 1.920 7.276 0.366 -0.208 C30 J0T 21 J0T C31 C22 C 0 1 Y N N -26.807 8.925 1.352 6.406 -0.469 0.430 C31 J0T 22 J0T C34 C23 C 0 1 Y N N -29.912 10.093 3.290 9.384 1.667 -0.495 C34 J0T 23 J0T C36 C24 C 0 1 Y N N -30.616 8.624 5.137 11.089 1.632 1.191 C36 J0T 24 J0T C38 C25 C 0 1 Y N N -28.619 8.181 3.807 9.084 0.362 1.509 C38 J0T 25 J0T F07 F1 F 0 1 N N N -12.043 8.727 3.386 -10.560 3.209 0.302 F07 J0T 26 J0T F39 F2 F 0 1 N N N -31.841 10.537 4.556 11.376 2.912 -0.782 F39 J0T 27 J0T N09 N1 N 0 1 Y N N -14.366 7.971 -2.158 -6.831 -0.206 1.580 N09 J0T 28 J0T N10 N2 N 0 1 Y N N -15.555 7.784 -2.583 -5.862 -1.012 1.836 N10 J0T 29 J0T N11 N3 N 0 1 Y N N -16.433 7.954 -1.550 -4.877 -0.799 1.037 N11 J0T 30 J0T N28 N4 N 0 1 Y N N -26.242 9.725 0.348 5.331 -0.581 -0.383 N28 J0T 31 J0T N29 N5 N 0 1 Y N N -26.956 10.886 0.305 5.537 0.133 -1.433 N29 J0T 32 J0T N32 N6 N 0 1 Y N N -27.864 10.849 1.211 6.681 0.716 -1.363 N32 J0T 33 J0T O18 O1 O 0 1 N N N -20.509 7.639 -0.677 -1.287 -2.409 -0.371 O18 J0T 34 J0T O19 O2 O 0 1 N N N -18.140 6.807 0.550 -3.968 -2.112 -1.285 O19 J0T 35 J0T O21 O3 O 0 1 N N N -21.776 5.129 -0.507 -1.112 -5.186 -1.094 O21 J0T 36 J0T O22 O4 O 0 1 N N N -18.219 10.044 -2.134 -2.359 0.450 1.661 O22 J0T 37 J0T O26 O5 O 0 1 N N N -23.357 9.237 1.103 2.743 -0.026 -1.552 O26 J0T 38 J0T S23 S1 S 0 1 N N N -21.093 10.162 -0.826 0.185 -0.241 0.080 S23 J0T 39 J0T H1 H1 H 0 1 N N N -11.886 8.759 -1.750 -5.770 2.222 -1.478 H1 J0T 40 J0T H2 H2 H 0 1 N N N -9.882 9.195 2.039 -9.381 4.482 -1.646 H2 J0T 41 J0T H3 H3 H 0 1 N N N -16.094 8.474 0.560 -4.598 0.641 -0.576 H3 J0T 42 J0T H4 H4 H 0 1 N N N -17.855 5.665 -1.189 -4.434 -3.371 0.285 H4 J0T 43 J0T H5 H5 H 0 1 N N N -18.110 7.591 -2.703 -3.422 -1.947 2.023 H5 J0T 44 J0T H6 H6 H 0 1 N N N -18.504 9.311 -0.201 -2.677 -0.112 -0.303 H6 J0T 45 J0T H7 H7 H 0 1 N N N -23.111 10.155 -2.081 1.544 -2.149 -0.477 H7 J0T 46 J0T H8 H8 H 0 1 N N N -22.758 8.551 -1.355 1.771 -1.651 1.217 H8 J0T 47 J0T H9 H9 H 0 1 N N N -29.300 6.974 5.443 10.690 0.433 2.915 H9 J0T 48 J0T H10 H10 H 0 1 N N N -14.110 8.304 1.871 -8.974 1.357 1.232 H10 J0T 49 J0T H11 H11 H 0 1 N N N -9.843 9.162 -0.466 -7.117 4.015 -2.488 H11 J0T 50 J0T H12 H12 H 0 1 N N N -20.078 6.213 -2.149 -2.091 -3.810 0.918 H12 J0T 51 J0T H13 H13 H 0 1 N N N -20.404 8.640 -2.547 -0.926 -1.776 1.565 H13 J0T 52 J0T H14 H14 H 0 1 N N N -19.863 4.366 -0.396 -3.170 -5.127 -0.931 H14 J0T 53 J0T H15 H15 H 0 1 N N N -20.302 5.563 0.869 -2.462 -3.993 -2.105 H15 J0T 54 J0T H16 H16 H 0 1 N N N -23.819 11.012 0.119 3.006 0.361 0.460 H16 J0T 55 J0T H17 H17 H 0 1 N N N -25.325 9.764 -1.512 4.199 -1.808 0.887 H17 J0T 56 J0T H18 H18 H 0 1 N N N -25.048 8.280 -0.539 4.062 -2.185 -0.847 H18 J0T 57 J0T H19 H19 H 0 1 N N N -26.486 7.933 1.632 6.547 -0.945 1.389 H19 J0T 58 J0T H20 H20 H 0 1 N N N -30.107 10.977 2.702 9.020 2.013 -1.451 H20 J0T 59 J0T H21 H21 H 0 1 N N N -31.306 8.372 5.929 12.057 1.954 1.547 H21 J0T 60 J0T H22 H22 H 0 1 N N N -27.775 7.533 3.622 8.486 -0.306 2.111 H22 J0T 61 J0T H23 H23 H 0 1 N N N -18.444 6.060 1.052 -4.018 -2.772 -1.990 H23 J0T 62 J0T H24 H24 H 0 1 N N N -22.142 4.432 0.025 -1.062 -5.895 -1.750 H24 J0T 63 J0T H25 H25 H 0 1 N N N -18.671 10.862 -1.962 -1.657 1.093 1.490 H25 J0T 64 J0T H26 H26 H 0 1 N N N -23.971 9.419 1.805 2.638 -0.733 -2.204 H26 J0T 65 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal J0T N10 N09 DOUB Y N 1 J0T N10 N11 SING Y N 2 J0T N09 C08 SING Y N 3 J0T O22 C16 SING N N 4 J0T C15 N11 SING N N 5 J0T C15 C16 SING N N 6 J0T C15 C14 SING N N 7 J0T N11 C12 SING Y N 8 J0T C17 C16 SING N N 9 J0T C17 S23 SING N N 10 J0T C17 O18 SING N N 11 J0T C24 S23 SING N N 12 J0T C24 C25 SING N N 13 J0T C13 C14 SING N N 14 J0T C13 O18 SING N N 15 J0T C13 C20 SING N N 16 J0T C14 O19 SING N N 17 J0T C08 C12 DOUB Y N 18 J0T C08 C02 SING N N 19 J0T C03 C02 DOUB Y N 20 J0T C03 C04 SING Y N 21 J0T O21 C20 SING N N 22 J0T C27 C25 SING N N 23 J0T C27 N28 SING N N 24 J0T C02 C01 SING Y N 25 J0T C25 O26 SING N N 26 J0T C04 C05 DOUB Y N 27 J0T N29 N28 SING Y N 28 J0T N29 N32 DOUB Y N 29 J0T N28 C31 SING Y N 30 J0T N32 C30 SING Y N 31 J0T C01 C06 DOUB Y N 32 J0T C31 C30 DOUB Y N 33 J0T C05 C06 SING Y N 34 J0T C30 C33 SING N N 35 J0T C06 F07 SING N N 36 J0T C33 C34 DOUB Y N 37 J0T C33 C38 SING Y N 38 J0T C34 C35 SING Y N 39 J0T C38 C37 DOUB Y N 40 J0T C35 F39 SING N N 41 J0T C35 C36 DOUB Y N 42 J0T C37 C36 SING Y N 43 J0T C03 H1 SING N N 44 J0T C05 H2 SING N N 45 J0T C12 H3 SING N N 46 J0T C14 H4 SING N N 47 J0T C15 H5 SING N N 48 J0T C16 H6 SING N N 49 J0T C24 H7 SING N N 50 J0T C24 H8 SING N N 51 J0T C37 H9 SING N N 52 J0T C01 H10 SING N N 53 J0T C04 H11 SING N N 54 J0T C13 H12 SING N N 55 J0T C17 H13 SING N N 56 J0T C20 H14 SING N N 57 J0T C20 H15 SING N N 58 J0T C25 H16 SING N N 59 J0T C27 H17 SING N N 60 J0T C27 H18 SING N N 61 J0T C31 H19 SING N N 62 J0T C34 H20 SING N N 63 J0T C36 H21 SING N N 64 J0T C38 H22 SING N N 65 J0T O19 H23 SING N N 66 J0T O21 H24 SING N N 67 J0T O22 H25 SING N N 68 J0T O26 H26 SING N N 69 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor J0T InChI InChI 1.03 "InChI=1S/C25H26F2N6O5S/c26-16-5-1-3-14(7-16)19-10-32(30-28-19)9-18(35)13-39-25-24(37)22(23(36)21(12-34)38-25)33-11-20(29-31-33)15-4-2-6-17(27)8-15/h1-8,10-11,18,21-25,34-37H,9,12-13H2/t18-,21-,22+,23+,24-,25+/m1/s1" J0T InChIKey InChI 1.03 QSKQHLBUOMOHKU-LAMOWGQJSA-N J0T SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1O[C@@H](SC[C@H](O)Cn2cc(nn2)c3cccc(F)c3)[C@H](O)[C@H]([C@H]1O)n4cc(nn4)c5cccc(F)c5" J0T SMILES CACTVS 3.385 "OC[CH]1O[CH](SC[CH](O)Cn2cc(nn2)c3cccc(F)c3)[CH](O)[CH]([CH]1O)n4cc(nn4)c5cccc(F)c5" J0T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)F)c2cn(nn2)C[C@H](CS[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)n4cc(nn4)c5cccc(c5)F)O)O" J0T SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)F)c2cn(nn2)CC(CSC3C(C(C(C(O3)CO)O)n4cc(nn4)c5cccc(c5)F)O)O" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier J0T "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-[(2~{R})-3-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-oxidanyl-propyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site J0T "Create component" 2019-01-11 EBI J0T "Initial release" 2019-01-23 RCSB #